Small molecule hydration free energies in explicit solvent: An extensive test of atomistic
simulations: Supporting Information
David L. Mobley, Christopher I. Bayly, Matthew D. Cooper, Michael R. Shirts, and Ken A. Dill
Draft date November 19, 2008
Table 1 shows the full computed (∆Ghyd. ) and experimental (∆Gexpt. ) hydration free energies for all of the compounds in the test set
with the original GAFF parameters. It includes the breakdown into electrostatic components (∆Gelec. ) and nonpolar components (∆Gvdw. ).
Computed uncertainties are provided.
TABLE 1:: Computed and experimental hydration free energies and components.
Molecule name
1112 tetrachloroethane
111 trichloroethane
111 trifluoro 222 trimethoxyethane
111 trifluoropropan 2 ol
111 trimethoxyethane
1122 tetrachloroethane
112 trichloro 122 trifluoroethane
112 trichloroethane
11 diacetoxyethane
11 dichloroethane
11 dichloroethene
11 diethoxyethane
11 difluoroethane
1234 tetrachlorobenzene
1235 tetrachlorobenzene
123 trichlorobenzene
123 trimethylbenzene
1245 tetrachlorobenzene
124 trichlorobenzene
124 trimethylbenzene
12 diacetoxyethane
12 dibromoethane
12 dichlorobenzene
12 dichloroethane
12 dichloropropane
12 diethoxyethane
12 dimethoxyethane
12 ethanediol
135 trichlorobenzene
135 trimethylbenzene
13 dichlorobenzene
13 dichloropropane
13 dimethylnaphthalene
14 dichlorobenzene
14 dichlorobutane
14 dimethyl piperazine
14 dimethylnaphthalene
14 dioxane
1 bromo 2 chloroethane
1 bromo 2 methylpropane
1 bromobutane
1 bromoheptane
1 bromohexane
